5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one

• ChemBase编号: 96000
• 分子式: C4H4FN3O
• 平均质量: 129.0924632
• 单一同位素质量: 129.03383998
• SMILES: [nH]1c(=N)c(c[nH]c1=O)F
• Canonical SMILES: Fc1c[nH]c(=O)[nH]c1=N
• InChI: InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)
• InChIKey: XRECTZIEBJDKEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one
• IUPAC传统名: 5-fluoro-4-imino-1,3-dihydropyrimidin-2-one
• 别名: 5-fluoro-4-imino-1,2,3,4-tetrahydropyrimidin-2-one

登记号

• MDL号: MFCD00179326
• PubChem SID: 162082649
• PubChem CID: 3366

理论计算性质

• Acid pKa: 9.145521
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -0.28142166
• LogD (pH = 7.4): -0.28846756
• Log P: -0.28131992
• 摩尔折射率: 38.6442 cm^3
• 极化性: 10.1439905 Å^3
• 极化表面积: 64.98 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true